[(5-fluoro-1H-indol-2-yl)methyl](methyl)amine

• ChemBase ID: 15597
• Molecular Formular: C10H11FN2
• Molecular Mass: 178.2061432
• Monoisotopic Mass: 178.09062658
• SMILES: [nH]1c(cc2c1ccc(c2)F)CNC
• Canonical SMILES: CNCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C10H11FN2/c1-12-6-9-5-7-4-8(11)2-3-10(7)13-9/h2-5,12-13H,6H2,1H3
• InChIKey: CKVSVEPRQOZBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-fluoro-1H-indol-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(5-fluoro-1H-indol-2-yl)methyl](methyl)amine
• Synonyms: [(5-Fluoro-1H-indol-2-yl)methyl]-methylamine; 1-(5-fluoro-1H-indol-2-yl)-N-methylmethanamine

Database IDs

• CAS Number: 883531-12-2
• MDL Number: MFCD02089396
• PubChem SID: 160978904
• PubChem CID: 22593726

CALCULATED PROPERTIES

• Acid pKa: 15.738904
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.4515605
• LogD (pH = 7.4): -0.23199762
• Log P: 1.6930597
• Molar Refractivity: 50.4864 cm^3
• Polarizability: 20.394184 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false